2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine

C32H39ClFN7O2 — CID 122432845

About 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine

2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine (PubChem CID 122432845) has the molecular formula C32H39ClFN7O2 and a molecular weight of 608.16 g/mol. Its IUPAC name is 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine
• PubChem CID: 122432845
• Molecular Formula: C32H39ClFN7O2
• Molecular Weight: 608.16 g/mol
• Exact Mass: 607.28
• IUPAC Name: 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCO[C@@H](CCCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C32H39ClFN7O2/c1-19(35)4-2-5-20-14-26(29(34)27(33)15-20)28-17-23-18-41(32(42)40-30(23)39-28)24-9-7-21(8-10-24)22-11-13-43-25(16-22)6-3-12-38-31(36)37/h7-10,14-15,17-19,22,25H,2-6,11-13,16,35H2,1H3,(H4,36,37,38)(H,39,40,42)/t19-,22+,25-/m0/s1
• InChIKey: NKDQHLDUANOTPI-SWHJIRTISA-N
• XLogP: 5.16
• TPSA: 150.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.16
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine (CID 122432845) is 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCO[C@@H](CCCN=C(N)N)C5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine?

The InChIKey is NKDQHLDUANOTPI-SWHJIRTISA-N. The full InChI is InChI=1S/C32H39ClFN7O2/c1-19(35)4-2-5-20-14-26(29(34)27(33)15-20)28-17-23-18-41(32(42)40-30(23)39-28)24-9-7-21(8-10-24)22-11-13-43-25(16-22)6-3-12-38-31(36)37/h7-10,14-15,17-19,22,25H,2-6,11-13,16,35H2,1H3,(H4,36,37,38)(H,39,40,42)/t19-,22+,25-/m0/s1.

What are the key properties of 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine?

2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine has a molecular weight of 608.16 g/mol, XLogP of 5.16, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,4R)-4-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-2-yl]propyl]guanidine is sourced from PubChem (CID 122432845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).